1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate

C23H35FO4 — CID 91711816

IUPAC1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C23H35FO4/c1-3-4-5-6-7-8-9-10-18-27-22(25)12-11-13-23(26)28-19(2)20-14-16-21(24)17-15-20/h14-17,19H,3-13,18H2,1-2H3
InChIKeyNTOGYAVYFMGDSN-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.28
Rot. Bonds15

About 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate

1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate (PubChem CID 91711816) has the molecular formula C23H35FO4 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
PubChem CID91711816
Molecular FormulaC23H35FO4
Molecular Weight394.53 g/mol
Exact Mass394.25
IUPAC Name1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C23H35FO4/c1-3-4-5-6-7-8-9-10-18-27-22(25)12-11-13-23(26)28-19(2)20-14-16-21(24)17-15-20/h14-17,19H,3-13,18H2,1-2H3
InChIKeyNTOGYAVYFMGDSN-UHFFFAOYSA-N
XLogP6.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
Benzyloctyl adipate
CID 94037
1-Phenylpropyl acetate
CID 101134

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The IUPAC name of 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate (CID 91711816) is 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The InChIKey is NTOGYAVYFMGDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO4/c1-3-4-5-6-7-8-9-10-18-27-22(25)12-11-13-23(26)28-19(2)20-14-16-21(24)17-15-20/h14-17,19H,3-13,18H2,1-2H3.
What are the key properties of 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate has a molecular weight of 394.53 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate is sourced from PubChem (CID 91711816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).